Compound Detail
CHEMBL533976
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CNC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc([N+](=O)[O-])c1
Basic Information
| ChEMBL ID | CHEMBL533976 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OPMHEDJSTOLLOT-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
462.5
MW (Da)
2.98
ALogP
9
HBA
3
HBD
128.6
PSA (Ų)
0.36
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.86 | 6.86 | 138.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 138.0 | nM | 6.86 | Antimalarial activity against Plasmodium falciparum 3D7 by high throughput scree... | 27668758 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27668758 | 10.1016/j.ejmech.2016.08.055 | Plasmodium falciparum | 1 |
| 27668758 | 10.1016/j.ejmech.2016.08.055 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine